(3R,4R)-3-methyl-4-(oxan-4-yl)-1-[3-(prop-2-en-1-yloxy)benzoyl]piperidin-4-ol

• ChemBase编号: 649047
• 分子式: C21H29NO4
• 平均质量: 359.45926
• 单一同位素质量: 359.20965841
• SMILES: N1(C(=O)c2cc(OCC=C)ccc2)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: C=CCOc1cccc(c1)C(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C21H29NO4/c1-3-11-26-19-6-4-5-17(14-19)20(23)22-10-9-21(24,16(2)15-22)18-7-12-25-13-8-18/h3-6,14,16,18,24H,1,7-13,15H2,2H3/t16-,21+/m1/s1
• InChIKey: RWEGBTFNGGSEED-IERDGZPVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-methyl-4-(oxan-4-yl)-1-[3-(prop-2-en-1-yloxy)benzoyl]piperidin-4-ol
• IUPAC传统名: (3R,4R)-3-methyl-4-(oxan-4-yl)-1-[3-(prop-2-en-1-yloxy)benzoyl]piperidin-4-ol
• 别名: (3R*,4R*)-1-[3-(allyloxy)benzoyl]-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.27137
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9877553
• LogD (pH = 7.4): 1.9877554
• Log P: 1.9877555
• 摩尔折射率: 101.8795 cm^3
• 极化性: 39.23331 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.79
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5